benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate

C30H36N6O4Si — CID 67619117

IUPACbenzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1ccc2nc(-c3cccnc3C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cnc21
InChIInChI=1S/C30H36N6O4Si/c1-41(2,3)17-16-39-21-36-15-12-25-28(36)32-18-26(34-25)24-10-7-13-31-27(24)29(37)33-23-11-14-35(19-23)30(38)40-20-22-8-5-4-6-9-22/h4-10,12-13,15,18,23H,11,14,16-17,19-21H2,1-3H3,(H,33,37)/t23-/m0/s1
InChIKeyXGGFMTPNBUTWIT-QHCPKHFHSA-N
MW572.74 g/mol
LogP4.95
Rot. Bonds10

About benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate

benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 67619117) has the molecular formula C30H36N6O4Si and a molecular weight of 572.74 g/mol. Its IUPAC name is benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID67619117
Molecular FormulaC30H36N6O4Si
Molecular Weight572.74 g/mol
Exact Mass572.26
IUPAC Namebenzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1ccc2nc(-c3cccnc3C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cnc21
InChIInChI=1S/C30H36N6O4Si/c1-41(2,3)17-16-39-21-36-15-12-25-28(36)32-18-26(34-25)24-10-7-13-31-27(24)29(37)33-23-11-14-35(19-23)30(38)40-20-22-8-5-4-6-9-22/h4-10,12-13,15,18,23H,11,14,16-17,19-21H2,1-3H3,(H,33,37)/t23-/m0/s1
InChIKeyXGGFMTPNBUTWIT-QHCPKHFHSA-N
XLogP4.95
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 67619117) is benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate is C[Si](C)(C)CCOCn1ccc2nc(-c3cccnc3C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cnc21.
What is the InChIKey of benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XGGFMTPNBUTWIT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36N6O4Si/c1-41(2,3)17-16-39-21-36-15-12-25-28(36)32-18-26(34-25)24-10-7-13-31-27(24)29(37)33-23-11-14-35(19-23)30(38)40-20-22-8-5-4-6-9-22/h4-10,12-13,15,18,23H,11,14,16-17,19-21H2,1-3H3,(H,33,37)/t23-/m0/s1.
What are the key properties of benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?
benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 572.74 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67619117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).